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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-871.694883
Energy at 298.15K-871.702525
HF Energy-871.385498
Nuclear repulsion energy192.182831
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2250 2164        
2 A1 2236 2151        
3 A1 2212 2128        
4 A1 956 919        
5 A1 933 898        
6 A1 901 867        
7 A1 578 556        
8 A1 401 386        
9 A1 100 96        
10 A2 2245 2160        
11 A2 945 909        
12 A2 720 693        
13 A2 427 411        
14 A2 76 73        
15 B1 2250 2164        
16 B1 2223 2139        
17 B1 949 913        
18 B1 611 587        
19 B1 319 306        
20 B1 96 92        
21 B2 2248 2163        
22 B2 2231 2146        
23 B2 947 911        
24 B2 893 859        
25 B2 743 715        
26 B2 484 466        
27 B2 447 430        

Unscaled Zero Point Vibrational Energy (zpe) 14708.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 14151.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G*
ABC
0.31162 0.06570 0.05755

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.887
Si2 0.000 1.945 -0.417
Si3 0.000 -1.945 -0.417
H4 1.209 0.000 1.773
H5 -1.209 0.000 1.773
H6 0.000 3.168 0.443
H7 0.000 -3.168 0.443
H8 1.212 1.978 -1.293
H9 -1.212 1.978 -1.293
H10 -1.212 -1.978 -1.293
H11 1.212 -1.978 -1.293

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34212.34211.49921.49923.19853.19853.18303.18303.18303.1830
Si22.34213.89043.16943.16941.49495.18471.49531.49534.19804.1980
Si32.34213.89043.16943.16945.18471.49494.19804.19801.49531.4953
H41.49923.16943.16942.41853.64213.64213.64854.37884.37883.6485
H51.49923.16943.16942.41853.64213.64214.37883.64853.64854.3788
H63.19851.49495.18473.64213.64216.33512.42862.42865.56375.5637
H73.19855.18471.49493.64213.64216.33515.56375.56372.42862.4286
H83.18301.49534.19803.64854.37882.42865.56372.42384.63883.9552
H93.18301.49534.19804.37883.64852.42865.56372.42383.95524.6388
H103.18304.19801.49534.37883.64855.56372.42864.63883.95522.4238
H113.18304.19801.49533.64854.37885.56372.42863.95524.63882.4238

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.007 S1 S2 H8 110.124
S1 S2 H9 110.124 S1 S3 H7 111.007
S1 S3 H10 110.124 S1 S3 H11 110.124
S2 S1 S3 112.308 S2 S1 H4 109.222
S2 S1 H5 109.222 S3 S1 H4 109.222
S3 S1 H5 109.222 H4 S1 H5 107.529
H6 S2 H8 108.620 H6 S2 H9 108.620
H7 S3 H10 108.620 H7 S3 H11 108.620
H8 S2 H9 108.278 H10 S3 H11 108.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability